60773
  -OEChem-10051719183D

 43 44  0     1  0  0  0  0  0999 V2000
    2.9605    1.1415   -0.8877 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4996    2.1021    0.0503 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5840    0.9071    0.7310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1669   -0.8327   -1.1520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7504    1.6618    0.4012 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0487   -1.6737    0.0127 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6571   -0.7166    0.8853 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6736    1.6743   -0.7294 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5175   -1.9639    0.0192 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7777   -2.9996    1.2258 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5998   -1.7041   -0.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9606   -0.9840   -0.6822 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1210   -1.6960    0.9195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6043   -3.1413   -1.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9001    0.4493   -0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1930    0.3929    0.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5333    2.1639    1.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7894    2.5125   -0.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3687    0.4061   -0.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7277    2.6031    0.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6740    2.4115   -0.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1090   -0.8215   -0.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3746   -1.8928    0.6770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8543   -1.1507   -1.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2321   -0.9402   -1.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1428   -2.1804    0.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0058   -0.6790    1.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8025   -2.2412    1.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9375   -3.1627   -2.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2670   -3.7883   -0.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5975   -3.5710   -1.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7172    3.1966    1.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3016    1.5384    1.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9258   -1.1785   -0.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8892   -1.6615    1.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7330    2.9687   -0.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4557    3.0391   -1.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0179    2.0075    1.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5994    3.6477    0.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5719    3.4800   -0.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7840   -0.7299    1.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9149   -2.9299    1.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1992   -3.9182    1.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 18  1  0  0  0  0
  2 17  1  0  0  0  0
  2 20  1  0  0  0  0
  3 15  2  0  0  0  0
  4 22  2  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 21  1  0  0  0  0
  6 12  1  0  0  0  0
  6 34  1  0  0  0  0
  6 35  1  0  0  0  0
  7 16  1  0  0  0  0
  7 23  1  0  0  0  0
  7 41  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 22  1  0  0  0  0
  9 23  2  0  0  0  0
 10 23  1  0  0  0  0
 10 42  1  0  0  0  0
 10 43  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 24  1  0  0  0  0
 12 15  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 16 19  2  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 20  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 22  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00577

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/HDOVUKNUBWVHOX-QMMMGPOBSA-N/SDF?record_type=3d

> <SMILES>
CC(C)[C@H](N)C(=O)OCCOCN1C=NC2=C1NC(N)=NC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H20N6O4/c1-7(2)8(14)12(21)23-4-3-22-6-19-5-16-9-10(19)17-13(15)18-11(9)20/h5,7-8H,3-4,6,14H2,1-2H3,(H3,15,17,18,20)/t8-/m0/s1

> <INCHI_KEY>
HDOVUKNUBWVHOX-QMMMGPOBSA-N

> <FORMULA>
C13H20N6O4

> <MOLECULAR_WEIGHT>
324.3357

> <EXACT_MASS>
324.154603158

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.7504216809587126

> <JCHEM_AVERAGE_POLARIZABILITY>
31.96262043750203

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2-amino-6-oxo-6,9-dihydro-3H-purin-9-yl)methoxy]ethyl (2S)-2-amino-3-methylbutanoate

> <ALOGPS_LOGP>
-0.84

> <JCHEM_LOGP>
-0.058701734666666505

> <ALOGPS_LOGS>
-1.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.985192676213625

> <JCHEM_PKA_STRONGEST_BASIC>
7.477940139967265

> <JCHEM_POLAR_SURFACE_AREA>
146.85

> <JCHEM_REFRACTIVITY>
80.6341

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.55e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$